Half-metallic antiferromagnetic nature of La2 VTcO6 and La2 VCuO6 from ab initio calculations

Y. K. Wang, P. H. Lee, G. Y. Guo

研究成果: 雜誌貢獻期刊論文同行評審

39 引文 斯高帕斯(Scopus)


Electronic structure calculations based on density-functional theory with the generalized gradient approximation for 406 double perovskites La 2BB′O6 have been performed using the accurate full-potential linearized augmented plane wave method. La2 VTcO 6 and La2 VCuO6 are found to be candidates of half-metallic (HM) antiferromagnets (AFM) among the 406 ordered double perovskites La2 B B O6 with all the possible B and B pairs from all the 3d, 4d, and 5d transition metals have been considered. Furthermore, the HM-AFM state in La2 VTcO6 and La2 VCuO6 survive the full lattice constant and atomic position optimizations which were carried out using the frozen-core full-potential projector-augmented wave method. In addition, the GGA+U electronic structure calculations have also been performed and the HM-AFM state still remains. Their AFM state is attributed to both the superexchange and generalized double exchange mechanisms via the B(t2g) -O (2pπ) - B′ (t2g) coupling, and the latter could also be the origin of their HM.

期刊Physical Review B - Condensed Matter and Materials Physics
出版狀態已發佈 - 2009 12月 17

ASJC Scopus subject areas

  • 電子、光磁材料
  • 凝聚態物理學


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